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PUBCHEM-ZINC06487450

 MMsINC code: MMs03762287
Type: Ionized
Formula: C17H23F2N4O+
SMILES:   Fc1cc(F)ccc1C(O)(C([NH+]1CCCCC1)C)Cn1ncnc1
InChI:   InChI=1/C17H22F2N4O/c1-13(22-7-3-2-4-8-22)17(24,10-23-12-20-11-21-23)15-6-5-14(18)9-16(15)19/h5-6,9,11-13,24H,2-4,7-8,10H2,1H3/p+1/t13-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=45.7922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.394 g/mol  logS: -2.98757  SlogP: 1.4793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262577  Sterimol/B1: 2.12167  Sterimol/B2: 5.67224  Sterimol/B3: 5.96657
  Sterimol/B4: 7.45284  Sterimol/L: 12.4956 
 
 Surface and Volume Properties
  Accessible surface: 536.005  Positive charged surface: 378.569  Negative charged surface: 157.436  Volume: 319.125
  Hydrophobic surface: 440.461  Hydrophilic surface: 95.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03762286
PUBCHEM-ZINC06487450